{2-ethoxy-5-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}methanol

• ChemBase编号: 791230
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)OCC)CO)C)C)c1cc(F)ccc1
• Canonical SMILES: CCOc1ccc(cc1CO)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C22H26FN3O2/c1-4-28-22-9-8-17(10-18(22)14-27)12-24-15(2)21-13-25-26(16(21)3)20-7-5-6-19(23)11-20/h5-11,13,15,24,27H,4,12,14H2,1-3H3
• InChIKey: NLVJNBHDUOYCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-ethoxy-5-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}methanol
• IUPAC传统名: {2-ethoxy-5-[({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenyl}methanol
• 别名: {2-ethoxy-5-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.673766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7240133
• LogD (pH = 7.4): 2.395595
• Log P: 3.5325115
• 摩尔折射率: 110.0929 cm^3
• 极化性: 42.26996 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -5.15
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6